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CHEMBRIDGE-ZINC04859740

MMsINC code: MMs00804557

Type: Ionized
Formula: C₂₄H₁₇N₂O₄-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccc(cc1)\C=C(\C(=O)Nc1ccccc1)/C#N

InChI:

InChI=1/C24H18N2O4/c25-15-20(23(27)26-21-4-2-1-3-5-21)14-17-8-12-22(13-9-17)30-16-18-6-10-19(11-7-18)24(28)29/h1-14H,16H2,(H,26,27)(H,28,29)/p-1/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7002 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.41 g/mol	logS: -6.29578	SlogP: 3.44118	Reactive groups: 0

Topological Properties
Globularity: 0.0654051	Sterimol/B1: 2.56922	Sterimol/B2: 3.36556	Sterimol/B3: 3.65922
Sterimol/B4: 9.78245	Sterimol/L: 19.1513

Surface and Volume Properties
Accessible surface: 694.5	Positive charged surface: 345.105	Negative charged surface: 349.395	Volume: 380.75
Hydrophobic surface: 489.967	Hydrophilic surface: 204.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00804556
CHEMBRIDGE-ZINC04859740